Spectrum Details
MiMe ID:MMDBc0029969
Compound Name:2-(S-Glutathionyl)acetyl glutathione
Derivative IUPAC Name:(2S)-2-amino-5-{[(1R)-2-[(2-{[(2R)-2-{[(4S)-4-amino-1-hydroxy-5-oxo-5-[(trimethylsilyl)oxy]pentylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}acetyl)sulfanyl]-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]imino}-5-[(trimethylsilyl)oxy]pentanoic acid
Derivative SMILES:C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)C(O)=NCC(=O)O
Derivative InChIKey:InChIKey=VGXKHUNFEIZDEY-VJANTYMQSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C22H34N6O13S2
Molecular Weight (Monoisotopic Mass):654.1625 Da
Derivative Type:TMS_2_11
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)[C@@H](N)CCC(O)=N[C@@H](CSCC(=O)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)C(O)=NCC(=O)O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available